Electron crystallography of molecular crystal

Lukáš Palatinus

Order and disorder in metal-ion battery materials

Artem Abakumov

Crystalline Sponge Method: Recent Updates and Applications

Makoto Fujita

Introduction to session

Santosh Panjikar, Melanie Vollmar

Online Crystallography: Automated, Remote Controlled Protein-to-Structure Pipelines for Drug Design

Jose Antonio Marquez

Automated data collection at the Swiss Light Source macromolecular crystallography beamlines

Katherine Evelyn McAuley, Chia-Ying Huang, Jakub Kaminski, Nathalie Anna Meier, Ezequiel Panepucci, May Elizabeth Sharpe, Kate Mary Louise Smith, Laura Franceline Sin Ae Vera, Justyna Aleksandra Wojdyla

Fully automated data collection and remote access in macromolecular crystallography beamlines at the Photon Factory, Japan

Yusuke Yamada, Akira Shinoda, Naohiro Matsugaki, Masahide Hikita, Masahiko Hiraki, Toshiya Senda

Millisecond Time-Resolved Crystallography using Film Mixing and Plunge Cooling

Matthew Jordan McLeod, Jonathan Clinger, David Moreau, Todd Holyoak, Robert Thorne

Automated ML-based sample centering for macromolecular X-ray crystallography with MXAimbot

Isak Lindhé, Zdenek Matej, Gustavo Lima, Jie Nan, Mikel Egurian, Ana Gonzales, Elmir Jagudin, Oskar Aurelius, Jonathan Schurmann, Jörn Janneck

xia2.multiplex: a multi-crystal data analysis pipeline

Richard James Gildea, James Beilsten-Edmands, Danny Axford, Sam Horrell, Robin Leslie Owen, Graeme Winter

Introduction to session

Yuichi Shimakawa, Alexandra Gibbs

Phase Transitions in Hybrid Layered Halide Perovskites – Hydrogen Bonding Meets Octahedral Tilting

Patrick Woodward, Noah Holzapfel, Tianyu Liu, Joseph Race, Alexander Milder

Complex A-site magnetism in quadruple perovskite materials

Midori Amano Patino, Fabio Denis Romero, Masato Goto, Takashi Saito, Fabio Orlandi, Pascal Manuel, Attila Szabo, Paul Attfield, Yuichi Shimakawa

Charge order-disorder crossover and Co-O bond anomalies in the Co₃O₂BO₃ ludwigite

Carlos William Galdino, Daniele Freitas, Lais Rabello, Chyntia Contreras Medrano, Maximiliano Zapata, Carlos B. Pinheiro, Gustavo de Medeiros Azevedo, Rodolfo Tartaglia, Alberto Rodríguez-Velamazán, G. Garbarino, M. Núñez-Regueiro, Eduardo Granado

Competition between spin-orbit coupling and molecular orbital crystal in pyrochlore ruthenate In₂Ru₂O₇

Aleksandra Krajewska, Tomohiro Takayama, Alexander Yaresko, Jürgen Nuss, Alexandra Gibbs, Sebastian Bette, Hidenori Takagi

Cation order and magnetic behaviour in mixed metal bismuth scheelite Bi₃FeMo₂O₁₂

Matilde Saura-Muzquiz, Frederik Marlton, Bryce Mullens, Jiatu Liu, Thomas Vogt, Helen Maynard-Casely, Maxim Avdeev, Brendan Kennedy

Correlated disorder-to-order crossover in the local structure of K_xFe_2-ySe_2-zS_z superconductor

Emil Bozin, Robert Koch, Panagiotis Mangelis, Hechang Lei, Reinhard Neder, Marshall McDonnell, Mikhail Feygenson, Cedomir Petrovic, Alexandros Lappas

Introduction to session

Ute Kolb, Petr Brázda

Combining MicroED and GIWAXS for determining structure and orientation of organic semiconductor thin films

Brent Nannenga

Strategies for structure solution of small-molecule organics by 3D ED using a small beam

Enrico Mugnaioli, Iryna Andrusenko, Mauro Gemmi, Partha P. Das, Athanassios Galanis, Stavros Nicolopoulos

The crystal structure determination of an organic dye with triclinic symmetry by electron diffraction

Sergi Plana Ruiz, Yasar Krysiak, Joaquim Portillo Serra, Edith Alig, Sònia Estradé, Francesca Peiró, Ute Kolb

Refinement with multipolar scattering factors

Barbara Gruza, Michał Leszek Chodkiewicz, Paulina Maria Dominiak

Improving data quality for 3D electron diffraction (3DED) by Gatan Image Filter

Taimin Yang, Hongyi Xu, Xiaodong Zou

3D electron diffraction: a dedicated device for structural elucidation of nanocrystalline particles

Gustavo Santiso-Quinones, Eric Hovestreydt, Arianna E. Lanza, Gunther Steinfeld

Introduction to session

Christopher Sumby, Michael John Zaworotko

Flexible Metal-Organic Frameworks for Hydrogen Isotope Separation

Hoi Ri Moon

Novel composite platform: Biomolecules-incorporation for biocatalysis, separation and biopharmaceutical formulations

Yao Chen

Dynamic frameworks: the role of non-covalent interactions

Susan Ann Bourne

Synthesis and structural properties of isostructural Zn(II) M₁₂L₈ poly-[n]-catenane using the 2,4,6-tris(4-pyridyl)benzene (TPB) ligand

Javier Marti-Rujas, Stefano Torresi, Antonino Famulari

Cocrystallization, high pressure/low temperature behaviour and vapochromism in a family of aurophilic copper-gold supramolecular networks.

Emanuele Priola, Nadia Curetti, Domenica Marabello, Jacopo Andreo, Alessia Giordana, Lorenza Operti, Piera Benna, Eliano Diana

Structural modifications occurring during the water sorption processes on a potential material for autonomous indoor humidity control

Patrice Kenfack Tsobnang, Thiery Yannick Sakam Nchedoung, Dominik Fröhlich, Emrah Hastürk, Florence Porcher, Christoph Janiak

Introduction to session

Michael Engel, Cesar Baban Pay Gómez

Atomic structures of Tsai-type icosahedral quasicrystals and approximants

Tsunetomo Yamada

How to determine thermodynamically stable soft matter quasicrystals efficiently?

Priya Subramanian, Daniel Ratliff, Alastair Rucklidge, Andrew Archer

The d-AlCuRh stability – the proof of the random-tiling hypothesis by the distribution moments analysis

Ireneusz Jozef Buganski, Radoslaw Strzalka, Janusz Wolny

Beyond Golay-Rudin-Shapiro

Shelomo Izhaq Ben-Abraham

Molecular dynamics simulation of complex alloy structures

JungWen Yeh, Kouji Tomita, Yuuta Imanari, Masaya Uchida

Atomic resolution holography for characterizing the local structure in quasicrystals

Jens R. Stellhorn, Shinya Hosokawa, Koji Kimura, Kouichi Hayashi, Natalie Boudet, Nils Blanc, Gilbert Chahine, Marc de Boissieu

Introduction to session

Juan Manuel Perez-Mato

Jana2020 - Magnetic option

Václav Petříček, Margarida Henriques, Michal Dušek

Developments in FullProf for magnetic structures determination in superspace

Juan Rodriguez-Carvajal

MagStREXS: a crystallographic software for magnetic structure determination through resonant X-ray magnetic diffraction data

Pablo J. Bereciartua, Juan Rodríguez-Carvajal, Sonia Francoual

Asphericity of magnetisation density and anisotropy in rare-earth pyrochlores via polarized neutron diffraction and iterative entropy maximization

Iurii Andreevich Kibalin, Arsen Gukasov

Magnetic x-ray standing waves

Michał Kamiński, Heiko Schulz-Ritter, Martin Tolkiehn

Global optimization of magnetic structure analysis by semidefinite relaxation method

Ryoko Oishi-Tomiyasu, Keisuke Tomiyasu, Masato Hagihala

Introduction to session

Manuel Guizar Sicairos, Julio Cesar da Silva

Ptychography: how it has developed, and where it might lead

Chris Jacobsen

Collaborative software solutions and data standards for ptychographic Imaging

Juliane Reinhardt, Dylan McReynolds, Harinarayan Krishnan, David Shapiro, Bjoern Enders, Pete Jemian, Daniel Ching, Junjing Deng, Tekin Bicer, Nicholas Schwarz, Andi Barbour, Wen Hu, Daniel Allan, Dmitri Gavrilov, Alexander Hexemer

Quantitative analysis of cementitious materials by X-ray ptychographic nanotomography

S. Shirani, A. Cuesta, A. G. De La Torre, J.C. Da Silva, D. Karpov, A. Diaz, M. Holler, P. Trtik, M. A.G. Aranda

Imaging of synapses in 3D with non-destructive synchrotron X-ray ptychography

Carles Bosch, Ana Diaz, Alexandra Pacureanu, Mirko Holler, Elisabeth Müller, Andreas Schaefer

Spectral X-ray ptychography for the investigation of technical catalysts

Anico Kulow, Samy Ould-Chick, Redhouane Boudjehem, Jean Louis Hazemann, Tuiana Shoinkhorova, Alla Dikhtiarenko, Mohammed A. Alabdullah, Jorge Gascon, Rachid Sougrat, Julio César da Silva

Coupled ptychography and tomography reconstruction of experimental data

Maik Kahnt, Johannes Becher, Dennis Brückner, Yakub Fam, Thomas L. Sheppard, Tobias Weissenberger, Felix Wittwer, Jan-Dierk Grunwaldt, Wilhelm Schwieger, Christian G. Schroer

Introduction to session

Olivier C. Gagné, Anton Oliynyk

Unsupervised Knowledge Discovery in ‘Big’ Materials Data

Wenhao Sun

Predicting ground state and metastable crystal structures using elemental and phonon mode

Aria Mansouri Tehrani, Bastien F. Grosso, Ramon Frey, Nicola A. Spaldin

Beyond the constraints of chemistry: Crystal structure discovery in particle simulations

Julia Dshemuchadse, Pablo F. Damasceno, Carolyn L. Phillips, Sharon C. Glotzer, Michael Engel

Data-driven approaches on pair distribution function data: matrix factorization and clustering

Shuyan Zhang, Jie Gong, B. Reeja Jayan, Alan J. H. McGaughey

First-principle diffraction simulations as a tool to solve the nanodiffraction problem

Hande Öztürk, I. Cevdet Noyan

Study of noncovalent interactions using crystal structure data in the Cambridge Structural Database

Milan Milovanović, Jelena Živković, Dragan Ninković, Jelena Blagojević Filipović, Dubravka Vojislavljević–Vasilev, Ivana Veljković, Ivana Stanković, Dušan Malenov, Vesna Medaković, Dušan Veljković, Snežana Zarić

Using next generation ab initio models with AMPLE

Adam James Simpkin

What literature papers are related to my diffraction dataset? Pydatarecognition - a web project of the IUCr Journals and Columbia University

Martin Karlsen, Berrak Ozer, Peter Raymond Strickland, Simon Westrip, Nicola Ashcroft, Brian McMahon, David Holden, Song Sang Koh, Simon J. L. Billinge

SIMBAD: Sequence independent MR

Adam James Simpkin

Introduction to session

Sarah Bowman, Lu Zhang, Gianluca Santoni

Millisecond Functional Dynamics of RNA Polymerases Elucidated by Markov State Models

Xuhui Huang

Co-crystallization of hepatitis C virus NS3/4A inhibitors and SARS-CoV-2 main protease using high density acoustic droplet ejection (ADE)

Babak Andi, Dale F. Kreitler, Desigan Kumaran, Alexei S. Soares, Jantana Keereetaweep, Jean Jakoncic, Wuxian Shi, Martin R. Fuchs, John Shanklin, Sean McSweeney

Structural basis of mRNA cap modification by SARS-CoV-2: Role of metal ions and implications for COVID-19 severity by emerging variants

Thiruselvam Viswanathan, Anurag Misra, Shailee Arya, Siu-Hong Chan, Shan Qi, Nan Dai, Luis Martinez-Sobrido, Yogesh Gupta

Crystallographic fragment screening of SARS-CoV-2 drug discovery targets

Daren Fearon, Alice Douangamath, Ailsa Powell, Alex Dias, Anthony Aimon, Jose Brandao-Neto, Louise Dunnett, Rachael Skyner, Tyler Gorrie-Stone, Warren Thompson, Frank von Delft

A structure-guided, taxonomic-based approach to the design of broad-spectrum coronavirus protease inhibitors

Andrew D Mesecar, Sarah E St. John, Emma K Lendy, Brandon J Anson, Mackenzie E Chapman, Arun K Ghosh

Structure of SARS-CoV-2 papain-like protease PLpro reveals a framework for antiviral inhibitor design

Vasundara Srinivasan, Nadine Werner, Sven Falke, Hevilla Brognaro, Sebastian Guenther, Patrick Reinke, Atia-tul- Wahab, Iqbal Choudhary, Alke Meents, Christian Betzel

Introduction to session

Frank Gabel, Masaaki Sugiyama

Motion of a Membrane Enzyme as Seen by SANS

Waqas Javed, Christine Ebel, Cedric Orelle, Jean-Michel Jault, Anne Martel

MD-SAXS: Hybrid method of molecular dynamics simulations and small-angle x-ray scattering experiments

Mitsunori Ikeguchi

Transient complexes of the Nsp7, Nsp8 and Nsp12 in SARS-CoV-2 replication transcription complex

Greg Hura

The dynamics and interactions of Scs proteins from Proteus mirabilis

Andrew Whitten, Furlong Emily, Choudhury Hassanul, Kurth Fabian, Duff Anthony, Martin Jennifer

Application of a lanthanide tag for evaluation of conformational states of a multidomain protein

Tomohide Saio, Hiroshi Nakagawa, Soya Hiramatsu, Mizue Asada, Honoka Kawamukai, Toshikazu Nakamura, Koichiro Ishimori

An Objective Metric to Guide Background Correction and Interepretation of Small Angle X-ray Scattering Data

Yunyun Gao, Timothy R. Stachowski, Edward H. Snell, Thomas D. Grant, Arwen R. Pearson

Introduction to session

Nikoletta B. Bathori, Laszlo Fabian

Troublesome hydrates of alkaloids

Doris E. Braun

Kinetic Retraction at the Onset of Concomitant Crystallization

Tonglei Li

“Particle Informatics”: Evolving methods for understanding particle properties

Andrew Gerrard Patrick Maloney, Alexandru Aurelian Moldovan, Murray George Read

A Novel Physics-based Ensemble Modeling Approach that Utilizes Crystal Packing to Predict Aqueous Thermodynamic Solubility

Rajni Miglani Bhardwaj, Richard Hong, Nathan Abraham, Alessandra Mattei, Ahmad Sheikh

The harvesting of small molecule structure and dynamic data for macromolecular and catalytic usage.

Alice Brink

Absolute configuration directly determined from 3D electron diffraction data

Paul Benjamin Klar, Petr Brázda, Yasar Krysiak, Mariana Klementová, Lukas Palatinus

Introduction to session

Seiji Tsuzuki, Alessia Bacchi

Modulation of halogen, chalcogen and pnictogen bonds by σ-hole tunning

Jindrich Fanfrlik

Benzothiadiazole-based luminescent stimuli-responsive materials: The role of “2S–2N” square synthon on their supramolecular arrangement and switchable behaviour

Berta Gómez-Lor, Marcelo Echeverri

Combining modified CCDC tools to predict multicomponent formation: co-crystals of nevirapine and benzoic derivatives

Rogeria Nunes Costa, Duane Choquesillo-Lazarte, Elna Pidcock, Silvia Lucía Cuffini, Lourdes Infantes

Gold(III) as an effective electrophilic site, namely coinage bond donor: assembly of AuCl₄ˉ units into supramolecular anionic polymers

Giuseppe Resnati, Andrea Daolio, Andrea Pizzi, Giancarlo Terraneo, Maurizio Ursini, Antonio Frontera

Experimental and ab initio molecular dynamics study of hydrogen bond systems in selected crystals

Leszek M. Malec, Mateusz Z. Brela, Katarzyna M. Stadnicka

Thermally Actuating Multifunctional Molecular Crystals

Durga Prasad Karothu, Rodrigo Ferreira, Luca Catalano, Ghada Dushaq, Mahmoud Rasras, Panče Naumov

Introduction to session

David Rafaja

Tailoring the TRIP effect of austenitic stainless steels with selective laser melting

Efthymios Polatidis, Christos Sofras, Capek Jan, Ariyan Arabi-Hashemi, Christian Leinenbach, Markus Strobl

Phase transformation pathway in Ti-15Mo studied by in situ synchrotron x-ray diffraction

Pavel Zháňal, Jana Šmilauerová, Petr Harcuba, Lukáš Horák, Václav Holý

Microsecond time resolved X-ray diffraction for the fast determination of fatigue behavior beyond one billion cycles

Doriana Vinci, Vincent Jacquemain, Christophe Cheuleu, Vincent Michel, Olivier Castelnau, Veronique Favier, Nicolas Ranc

Mechanisms of elastic-plastic deformation in magnesium alloy studied using neutron diffraction and crystallite group method

Przemysław Kot, Andrzej Baczmański, Marcin Wroński, Sebastian Wroński, Christian Scheffzük, Gizo Bokuchava, Vadim Sikolenko

Texture and eco-piezoceramics

Luis E. Fuentes-Cobas, Juan R. Narváez-Monroy, Alejandro Campos-Rodríguez, María E. Montero-Cabrera, Rodrigo Domínguez-García, Edgar E. Villalobos-Portillo, Luis Fuentes-Montero, Benjamín Batista-Fierro, Marcela S. Luévano-Jáquez, Lorena Pardo

Superhardness in boron carbide through nanostructuration

Fernando Igoa, Simon Delacroix, Yang Song, Yann Le Godec, Cristina Coelho-Diogo, Christel Gervais, Gwenaëlle Rousse, David Portehault

Introduction to session

Virginie Simonet, Václav Petříček

IInvestigating the nature of the magnetoelectric coupling in molecular (ND₄)₂[FeCl₅(D₂O)] via neutron scattering studies

W. Tian, R. S. Fishman, H. B. Cao, G. Sala, D. M. Pajerowski, V. O. Garlea, T. Hong, L. L. Daemen, Y. Q. Cheng, J. A. Fernandez-Baca

Multi-k magnetic phases and topological charges in the candidate Weyl semimetal CeAlGe

Jonathan White

Novel incommensurate magnetic phase in the magnetoelectric Sr-doped cobaltate CaBaCo₄O₇

Javier H. Lohr, Ana L. Larralde, Javier Curiale, Rodolfo D. Sánchez, Javier Campo, Gabriel J. Cuello, Denis Sheptyakov, Lukas Keller, Michel Kenzelmann, Gabriela Aurelio

View outside the box: Supramolecular synthon and intermolecular interactions as a directing tool for shaping magnetic behaviour in design of supramolecular architectures of copper(II) complexes

Nikolina Penić, Damir Pajić, Marijana Đaković

Structural phase transition and magnetic phase diagram of the lacunar spinel GaMo₄Se₈

Praveen Vir, Kieran Routledge, Nicholas Cook, Philip A. E. Murgatroyd, Sheikh J. Ahmed, Stanislav N. Savvin, John B. Claridge, Jonathan Alaria

Neutron powder diffraction studies of magnetic transitions in Fe-based orthorhombic perovskites

Juan Pablo Bolletta, Antoine Maignan, Christine Martin, Raúl Ernesto Carbonio

Introduction to session

Ehrenfried Zschech, Michele Cianci

Evolutions in Synchrotron based Integrated Structural Biology at SOLEIL

Andrew Thompson

Optimised high energy data collection in protein crystallography with a CdTe based detector

Selina Lea Sophie Storm, Danny Axford, Robin Leslie Owen

The upgrade of ID29: a novel instrument for Time resolved serial crystallography experiment at the ESRF Extremely Brilliant Source

Daniele de Sanctis

Development of a high pressure option for neutron scattering experiments at low temperatures and high magnetic fields at the MLZ

Andreas Eich, Karen Friese, Micha Hölzle, Yixi Su, Thomas Müller, Vladimir Hutanu, Muni Kishore Babu Poli, Robert Georgii, Lukas Beddrich, Martin Meven, Andrzej Grzechnik

MetalJet X-ray Source for time resolved and in-situ SAXS

Julius Hållstedt, Emil Espes, Anasuya Adibhatla

Holistically Optimized Laboratory XAS Systems

Wenbing Yun, Srivatsan Sechadri, Ian Spink, Ruimin Oiao, Sylvia Lewis

Introduction to session

Jim Ciston, Mauro Gemmi

Quantitative electron ptychography for simultaneous light and heavy elements atom counting

Emanuela Liberti, Arthur N. Moya, Kevin P. Treder, Colum M. O'Leary, Judy S. Kim, Peter D. Nellist, Angus I. Kirkland

Structure Determination of Biomolecules by 3D Electron Diffraction

Hongyi Xu, Xiaodong Zou

QCBED-DFT: Experimentally constrained density functional theory

Ding Peng, Philip Nakashima

Precise lattice parameters through distortions refinement using circular harmonics

Petr Brazda, Lukas Palatinus

Direct Imaging of Metal Additives on Au Nanocube Surface Using 4D-STEM

Weilun Li, Bryan D. Esser, Anchal Yadav, Alison M. Funston, S. D. Findlay, Changlin Zheng, Joanne Etheridge

Real space frequency analysis of electron diffuse scattering for lattice distortion determination in real crystals

Jian-Min Zuo, Yu-Tsun Shao, Haw-Wen Hsiao, Renliang Yuan, Qun Yang, Yang Hu

Introduction to session

Suzanna Ward, Genji Kurisu

CSD One Million: Reasons why the crystallographic community is exemplary

Ian Bruno, Natalie Johnson, Matthew Lightfoot, Suzanna Ward

RCSB Protein Data Bank: Celebrating 50 years of the PDB with new tools for understanding and visualizing biological macromolecules in 3D

Stephen K. Burley

Behind the scenes - data processing and quality assurance for the ICSD

Annett Steudel, Stephan Rühl

The Full Plate: Benefits of simulated and raw data digital patterns in the Powder Diffraction File^TM

Stacy Gates-Rector, Thomas Blanton, Vesna Bosnic, Soorya Kabekkodu, Justin Blanton

Protein Data Bank Japan: 20 years and more as the Asian hub for 3D structure and the founding member of the wwPDB

Genji Kurisu

Poster session abstracts

Radomír Kužel

A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs

Thu Nguyen, Kim L Phan, Dima Kozakov, Sandra B Gabelli, Dale F Kreitler, Lawrence C Andrews, Jean Jakoncic, Rober M Sweet, Alexei S Soares, Herbert J Bernstein

Introducing the XtaLAB Synergy Flow

Mark Del Campo, Joseph Ferrara, Pierre Le Magueres, Mathias Meyer, Przemyslaw Stec, Damian Kucharczyk, Mateusz Idzi, Michal Jasnowski, Marcin Grzesczyk, Artur Wisniewski

Macromolecular refinement at any resolution using shift field optimization and regularization

Kevin Cowtan, Paul Bond, Scott Hoh

Faster turnaround of macromolecular crystallography research

Julius Hållstedt

Sails: automated model building of carbohydrates

Mihaela Atanasova, Jon Agirre

Automated crystal shaping to facilitate native SAD phasing

Naohiro Matsugaki, Masahide Hikita, Akira Shinoda, Yusuke Yamada, Toshiya Senda

XALOC, the MX beamline at ALBA synchrotron: Current status and perspectives

Fernando Gil-Ortiz, Xavier Carpena, Barbara M. Calisto, Isidro Crespo, José Maria Álvarez, Jordi S. Andreu, Ricardo Valcarcel, Albert Miret, José Ávila, Jorge Villanueva, Judith Juanhuix, Roeland BOERoer

Poster session abstracts

Radomír Kužel

AUC-SAS: Integrated analysis of biomacromolecular structure with analytical ultracentrifugation (AUC) and small-angle scattering (SAS)

Ken Morishima, Rintaro Inoue, Masahiro Shimizu, Aya Okuda, Nobuhiro Sato, Reiko Urade, Masaaki Sugiyama

Establishment of basic techniques related to protein sample preparation for neutron scattering

Aya Okuda, Rintaro Inoue, Ken Morishima, Yasuhiro Yunoki, Masahiro Shimizu, Nobuhiro Sato, Reiko Urade, Masaaki Sugiyama

Subunit dynamics in alpha-crystallin through deuteration-assisted small-angle neutron scattering

Rintaro Inoue, Yusuke Sakamaki, Takumi Takata, Ken Morishima, Kathleen Wood, Nobuhiro Sato, Aya Okuda, Masahiro Shimizu, Reiko Urade, Noriko Fujii, Masaaki Sugiyama

Dynamics of multi-domain protein ER-60 revealed by small angle X-ray scattering data and molecular dynamics simulations

Masahiro Shimizu, Aya Okuda, Ken Morishima, Nobuhiro Sato, Rintaro Inoue, Reiko Urade, Masaaki Sugiyama

Stoichiometric unfolding of bovine serum albumin by surfactant, as revealed from HPLC/SAXS with online observation of UV-Vis absorption and refractive index.

Yi-Qi Yeh, Kuei-Fen Liao, Orion Shih, Wei-Ru Wu, Chun-Jen Su, U-Ser Jeng

Sterol-crystallin interaction mediated by membranes

Yu-Ting Liu, Jui-Kai Chen, Jheng-Hao Lin, Ching-Hsun Yang, Ming-Tao Lee

Study of protein-protein interactions of human E3 ubiquitin ligase NEDD4-2 using fluorescence spectroscopy

Rohit Ashok Joshi, Tomas Obsil, Veronika Obsilova

Determining the role of TIR domain of Interleukin-1 receptor 8 (SIGIRR) in regulating TLR4 signalling

Surekha Nimma, Jeffrey Nanson, Thomas Ve, Bostjan Kobe

Forbidden reflections induced by unit-cell elastic distortions in paratellurite crystals

A. Petrenko, E. Ovchinnikova, D. Novikov, A. Kulikov, A. Khadiev, N. Marchenkov, M. Zschornak, C. Ludt, K. Kozlovskaya, V. Dmitrienko, A. Blagov

A New Biological Small- and Wide-Angle X-ray Scattering Beamline Featured in High Flux, USAXS, and Microbeam at Taiwan Photon Source

KUEIFEN LIAO, Yi-Qi Yeh, Orion Shih, Chun-Jen Su, Wei-Ru Wu, Chen-An Wang, Din-Goa Liu, Chien-Hung Chang, Liang-Chih Chiang, Cheng-Yuan Lin, Chia-Feng Chang, Cheng-Chih Liang, Te-Hui Lee, Meng-Chiao Ho, U-Ser Jeng

Employing high-end X-ray technologies for laboratory structural biology in Centre of Molecular Structure

Jan Stránský, Jiří Pavlíček, Andreas Keilbach, Jan Dohnálek

Aggregation Forms of Type I Collagen Studied by Simultaneous Small- and Wide-Angle X-ray Scattering

Ying-Jen Shiu, Kuei-Fen Liao, Je-Wei Chang, Orion Shih, Chen-An Wang, Ting-Wei Hsu, Tzu-Jung Lan, Yung-Chen Lin, Chia-Yu Lin, U-Ser Jeng

Poster session abstracts

Radomír Kužel

Structural Characterization of Endoribonuclease Nsp15 from SARS CoV-2

Youngchang Kim, Natalia Maltseva, Changsoo Chang, Mateusz Wilamowski, Robert Jedrzejczak, Jacek Wower, Glenn Randall, Karolina Michalska, Andrzej Joachimiak

PDBe-KB COVID-19 Data Portal - supporting rapid coronavirus research

Sameer Velankar

3DBionotes Covid-19 Edition

José Ramon Macias, Ruben Sanchez-Garcia, Pablo Conesa, Erney Ramirez-Aportela, Marta Martinez Gonzalez, Carlos Wert-Carvajal, Alberto M. Parra-Perez, Joan Segura Mora, Sam Horrell, Andrea Thorn, Carlos O.S. Sorzano, Jose Maria Carazo

Crystal structure of the C24 protein from the Antarctic bacterium Bizionia argentinensis JUB59, a putative long tail fiber receptor-binding tip from a novel temperate bacteriophage

Leonardo Pellizza, José L. López, Susana Vázquez, Gabriela Sycz, Beatriz G. Guimarães, Jimena Rinaldi, Fernando A. Goldbaum, Martín Aran, Walter P. Mac Cormack, Sebastián Klinke

The role of structural biology in pandemic`s puzzles: amino acids and short peptides as key players

Joanna Bojarska, Vasso Apostolopous, John Matsoukas, Jack Feehan, Piotr Zielenkiewicz

Poster session abstracts

Radomír Kužel

Conformational polymorphism of a pharmaceutical cocrystal involving niflumic acid and caffeine

Duane Choquesillo-Lazarte, Carolina Alarcón-Payer, Cristóbal Verdugo-Escamilla, Milena Di Crisci, Jaime Gómez-Morales, Alicia Domínguez-Martín

Crystal structure studies, computational analysis, and hydrogen bonding attributes of halogen bonded sulfonyl Schiff bases

KARTHIK KUMARA, Nani Shankar V. Harohally, Lokanath N. K.

Cocrystals of ethenzamide with polyphenols: Solid state characterization and preliminary evaluation of biopharmaceutical parameters.

Francisco Javier Acebedo-Martínez, Carolina Alarcón-Payer, Jaime Gómez-Morales, Alicia Domínguez-Martín, Duane Choquesillo-Lazarte

Separation of Lutidine Isomers by Selective Enclathration

Jacky Sorrel Bouanga Boudiombo, Hong Su, Neil Ravenscroft, Susan Bourne, Edwin Weber, Luigi Nassimbeni

Osme bond: anisotropic distribution of electron density in action

Andrea Pizzi, Andrea Daolio, Miriam Calabrese, Giancarlo Terraneo, Antonio Frontera, Giuseppe Resnati

Organic homomolecular crystals with the shortest period of about 4 Å: the role of halogen atoms according to the CSD statistics

Olga V. Grineva

Electrostatic self-assembly of organic crystals from charged macrocycles

Kateryna Kravets, Mykola Kravets, Volodymyr Sashuk, Oksana Danylyuk

Crystal engineering concepts in the design and synthesis of a series of novel, structurally related spin-crossover materials, characterized by variable temperature single crystal X-ray diffraction.

Lee Terence Birchall, Helena Shepherd

Synthesis, Crystal Structure, Vibrational Study and DFT Computation of Barium Dihydrogenomonophosphate Ba(H₂PO₄)₂

Rachida Oubouaza, Mark Benson, Jakub Wojciechowski, Samir Chtita, Malika Tridane, Said Belaaouad

Tetrel bond: dipyridyl methylene as a donor site

Andrea Daolio, Andrea Pizzi, Giuseppe Resnati, Miriam Calabrese

The N-methylammonium moiety: A tetrel bond donor site

Andrea Daolio, Giancarlo Terraneo, Alessandro Genoni, Giuseppe Resnati

Poster session abstracts

Radomír Kužel

X-ray structural analysis of crystalline materials at the XSA/Belok beamline at synchrotron radiation source of the Kurchatov institite

Vladimir Lazarenko, Yan Zubavichus, Pavel Dorovatovskii, Roman Svetogorov

Using the Gold Standard for data archival at kilohertz speeds

Aaron Brewster, Herbert Bernstein, Andreas Förster, Graeme Winter

DC⁷, A very efficient lattice comparison metric

Herbert J. Bernstein, Lawrence C. Andrews

Seed-skewness algorithm for x-ray diffraction signal detection in the time-resolved synchrotron Laue photocrystallography

Dariusz Krzysztof Szarejko, Radosław Kamiński, Piotr Łaski, Katarzyna N. Jarzembska

Metadata for better data - Growing and improving the Cambridge Structural Database

Natalie Johnson, Seth B Wiggin, Suzanna C Ward, Ian Bruno

Chemical annotation in the Crystallography Open Database

Andrius Merkys, Antanas Vaitkus, Algirdas Grybauskas, Aleksandras Konovalovas, Miguel Quirós Olozábal, Saulius Gražulis

Role of hydrogen bonding in modifications of impact sensitivities of high energetic materials: evidence from crystal structures and quantum chemical calculations

Dušan Ž. Veljković, Danijela S. Kretić, Ivana S. Veljković, Dušan P. Malenov, Dragan B. Ninković, Snežana D. Zarić

Improvements to the data search and validation functionality in the Crystallography Open Database

Antanas Vaitkus, Andrius Merkys, Algirdas Grybauskas, Aleksandras Konovalovas, Miguel Quirós Olozábal, Saulius Gražulis

A “post-mortem” analysis of radiation damage in the Protein Data Bank with the B_net metric

Kathryn Shelley, Elspeth Garman

Data treatment and data storage at the BioSAXS beamline TPS 13A

Orion Shih, Chun-Jen Su, Yi-Qi Yeh, Kuei-Fen Liao, Je-Wei Chang, Chen-An Wang, Wei-Ru Wu, U-Ser Jeng

Poster session abstracts

Radomír Kužel

MicroMAX – new opportunities in macromolecular crystallography

Thomas Ursby, Oskar Aurelius, Monika Bjelčić, Aleksander Cehovin, Ana Gonzalez, Ishkhan Gorgisyan, Mirko Milas, Jie Nan, Peter Sondhauss, Meghdad Yazdi

Serial and Macromolecular Crystallography at beamline P11, Petra III

Johanna Hakanpää, Sofiane Saouane, Guillaume Pompidor, Eva Crosas, Jan Meyer, Bernhard Kistner, Alessandra Henkel, Spyros Chatziefthymiou, Thomas A. White, Dominik Oberthür

Non-attended data acquisition in the protein lab using the SCOUT sample changer

Michael Mrosek

Beamline setup & calibration quality control for synchrotron MX beamlines

David Aragao, Nathan Cowieson

DanMAX – The new materials science beamline at MAX IV

Mads Ry Vogel Jørgensen, Daniel Risskov Sørensen, Innokenty Kantor, Silvia Forcat Oller

Pushing the Limits of Microfocus X-Ray Sealed Tube Sources for Crystallography

Juergen Graf, Tobias Stuerzer, Matthew Benning, Roger Durst, Paul Radcliffe, Carsten Michaelsen

Development of high-speed capillary spinner cell for in-situ powder diffraction under gas pressure control

Shogo Kawaguchi, Michitaka Takemoto, Kunihisa Sugimoto, Hirotaka Ashitani, Yoshiki Kubota

Applications of X-ray diffraction for microcrystalline sample using the latest single crystal laboratory systems.

Hiroyasu Sato, Takashi Matsumoto, Takashi Kikuchi, Akihito Yamano

Home-made capillary mounting setup for shaky hands

Bertrand Georges Marcel Fournier

Handling of radioactive materials prior to analysis by X-ray powder diffraction

Claudia Aparicio, Rosnecký Vít

The latest X-ray analysis solutions from Anton Paar

Andrew O. F. Jones, Marius Kremer, Timo Müller, Barbara Puhr, Benedikt Schrode

Non-ambient X-ray diffraction – a further dimension in crystallography

Barbara Puhr, Andrew O.F. Jones, Marius Kremer, Timo Müller, Benedikt Schrode

X-ray Corelab @HZB: A user lab for multi-purpose materials research

Michael Tovar, René Gunder, Susan Schorr

MGML - Materials Growth & Measurement Laboratory

Pavel Javorský, Jan Prokleška, Klára Uhlířová, Petr Čermák, Milan Dopita, Martin Žáček

Core Facility for Crystallographic and Biophysical Research to support the development of medicinal products

Jan Kutner, Maria Górna, Maura Malińska, Monika Wanat, Daria Dawidziak, Katarzyna Polak, Mikołaj Kuska, Weronika Lidwin, Marlena Kisiała, Szymon Sutuła, Krzysztof Woźniak

Rigaku’s SmartLab XRD tool: All cutting-edge technologies in one instrument.

Artem Shalimov

Poster session abstracts

Radomír Kužel

Investigating the crystallization behavior of Ge-rich GST PCMs with in-situ synchrotron XRD

Philipp Hans, Christophe Guichet, Cristian Mocuta, Marie Ingrid Richard, Daniel Benoit, Philippe Boivin, Yannick Le-Friec, Roberto Simola, Olivier Thomas

Self-consistent diffraction stress analysis for estimating stress and composition of alloy films

Takashi Harumoto, Ji Shi, Yoshio Nakamura

Twin domains of ScN (001) films on MgO (001)

Esther de Prado, Joris More-Chevalier, Stanislav Cichoň, Ján Lančok

Phase formations in tungsten carbide films deposited by reactive magnetron sputtering

Lea Haus, Martin Thümmler, Julia Wöckel, Christina Wüstefeld, Matthias Müller, David Rafaja

Laboratory and synchrotron rocking curve imaging for crystal lattice misorientation mapping

Petr Mikulík, Ondřej Caha, Mojmír Meduňa

Titanium surface modified by nitrogen ion implantation

Jan Drahokoupil, Petr Vlčák, Miroslav Lebeda

Ion implantation into ZrNb nanometric multilayers

Miroslav Karlík, Nabil Daghbouj, Jan Lorinčík, Tomáš Polcar, Mauro Callisti, Vladimír Havránek

Poster session abstracts

Radomír Kužel

X-ray peak profile analysis with variance method for the evaluation of dislocation microstructure of copper single crystals loaded in the gigacycle fatigue domain

Doriana Vinci, Olivier Castelnau, Vincent Jacquemain, Christophe Cheuleu, Vincent Michel, Véronique Favier, Cristian Macuta, Nicolas Ranc

Shape and lattice deformation contributions to powder scattering

Alberto Leonardi, Matteo Leoni

Getting the most out of neutron powder diffraction - Revealing the microstructure evolution during sintering of magnetic nano-particles using parametric refinement

Frederik H Gjørup, Mathias Mørch, Jakob Ahlburg, Jennifer Hölscher

Texture analysis of strongly oriented MAPbI₃ layers using fast reciprocal-space mapping

Lukáš Horák, Amalraj Peter Amalathas, Jakub Holovský

Understanding the Residual Strain Distribution as a Function of Depth in Alumina/ Stainless Steel Brazing Joint

Chun Li

Induced ferroelectric phase transformation in polycrystalline BaTiO3

Lucas Lemos da Silva, Manuel Hinterstein

High-resolution neutron three axis diffractometer for studies of elastic and plastic deformation of polycrystalline materials

Pavol Mikula, Vasyl Ryukhtin, Jan Šaroun, Pavel Strunz

Microstrain and texture in rotary swaged W-Ni-Co pseudoalloy

Pavel Strunz, Radim Kocich, Přemysl Beran, Lenka Kunčická, David Canelo-Yubero, Charles Hervoches

Deformation behavior of extruded ZN11 magnesium plate

Daria Drozdenko, Klaudia Fekete, Jan Bohlen, Sangbong Yi, Patrik Dobroň

The development of automated diffraction tomography

Ute Kolb

Electron crystallography - from slow 2D of simple structures to rapid crystal structure determinations in 3D of very complex structures

Sven Hovmöller

Dithiadiazolyl radicals as building blocks for molecular materials

Delia A. Haynes

Hybrid structural methods to probe atomic features of the Type III Secretion Injectisome of Pathogenic Bacteria

Natalie Strynadka